Information card for entry 4130808

Structure parameters

• Formula: C41 H42 Co N6 P
• Calculated formula: C41 H42 Co N6 P
• SMILES: [Co]12([P](C)(C)C)([N]#N)=C3N(c4ccccc4N3c3cccc(N4c5ccccc5N(C=24)c2c(cc(cc2C)C)C)c13)c1c(cc(cc1C)C)C
• Title of publication: Well-Defined Cobalt(I) Dihydrogen Catalyst: Experimental Evidence for a Co(I)/Co(III) Redox Process in Olefin Hydrogenation.
• Authors of publication: Tokmic, Kenan; Markus, Charles R.; Zhu, Lingyang; Fout, Alison R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11907 - 11913
• a: 7.8946 ± 0.0003 Å
• b: 16.5851 ± 0.0005 Å
• c: 27.3473 ± 0.001 Å
• α: 90°
• β: 94.4478 ± 0.0012°
• γ: 90°
• Cell volume: 3569.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No